| Light-induced quantum friction of carbon nanotubes in water T Kistwal, K Kanhaiya, A Buchmann, C Ma, J Nikolić, J Ackermann, ... Nature 654 (8120), 941-947 |
4 |
2026 |
| Surface morphology controls charge storage at the electrified Pt–water interface MT Darby, M Saleh, M Sulpizi, CS Cucinotta The Journal of Chemical Physics 164 (6) |
3 |
2026 |
| Solvent hydrogen bonding determines adsorption geometry of trimesic acid on Cu A Lalitha, Q Li, M Sulpizi, D Andrienko, KF Domke Angewandte Chemie International Edition 65 (39), e3523377 |
1 |
2026 |
| Role of Acids in Stabilizing Reverse Micelles: Insights from Dodecyl Sulfate Q Li, M Sulpizi Langmuir 42 (24), 17247 |
1 |
2026 |
| Overview: the Janus-nature of molecular CO2 in charge adjustment at wet surfaces P Vogel, MN Qaisrani, M Rasenat, J Lützenkirchen, M Sulpizi, D Beyer, ... Soft Matter 22 (21), 3692-3716 |
1 |
2026 |
| Conformational heterogeneity and vibrational signatures of dAMP in aqueous solution revealed by high-accuracy machine-learning potentials L Stevens, R Martina, I Bhattacharya, A Bera, RK Mitra, A Ferrarini, ... Communications Chemistry |
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2026 |
| How confinement tunes acidity: pKa of acetic acid from machine-learned interatomic potentials AP Baldo, M Saleh, K Leung, M Sulpizi Surfaces and Interfaces, 110786 |
|
2026 |
| The Janus-nature of molecular CO2 in charge adjustment at wet surfaces P Vogel, MN Qaisrani, M Rasenat, J Lützenkirchen, M Sulpizi, D Beyer, ... |
|
2026 |
| Revealing the molecular interplay of coverage, wettability, and capacitive response at the Pt (111)-water solution interface under bias F Raffone, R Khatib, M Sulpizi, C Cucinotta Communications Chemistry 8 (1), 58 |
23 |
2025 |
| Hydration shell water surrounding citrate-stabilised gold nanoparticles T Mukherjee, EK Smith, M Sulpizi, M Rabe Nanoscale 17 (26), 15772-15784 |
8 |
2025 |
| Non-monotonous Concentration Dependent Solvation of ATP Could Help to Rationalize Its Anomalous Impact on Various Biophysical Processes I Bhattacharya, A Hautke, E Rossi, L Stevens, A Marick, A Bera, T Das, ... The Journal of Physical Chemistry Letters 16 (17), 4305-4314 |
6 |
2025 |
| In situ and operando characterization: Advancing our understanding of functional materials M Bonn, KF Domke, M Sulpizi, C McCrory, Z Peng The Journal of Chemical Physics 162 (14) |
5 |
2025 |
| pH-dependent orientation of pyruvic acid and interfacial water at the air–water interface: Insights from sum-frequency generation spectroscopy and molecular dynamics V Wank, D Lesnicki, M Sulpizi, EHG Backus The Journal of Chemical Physics 163 (22) |
4 |
2025 |
| Nanoscale surface morphology controls charge storage at stepped Pt-water interfaces MT Darby, M Saleh, M Sulpizi, CS Cucinotta arXiv preprint arXiv:2510.12176 |
|
2025 |
| Differential capacitance of ionic liquid confined between metallic interfaces S Ntim, M Sulpizi The Journal of Physical Chemistry B 128 (8), 1936-1942 |
9 |
2024 |
| Structure and Dynamics of ATP and the ATP–Zn2+ Complex in Solution E Rossi, A Kundu, A Ferrarini, T Elsaesser, M Sulpizi The Journal of Physical Chemistry Letters 15 (39), 10039 |
7 |
2024 |
| Revealing the Molecular Interplay of Coverage, Wettability, and Capacitive Response at the Pt (111)-Water Solution Interface under Bias CS Cucinotta, F Raffone, R Khatib, M Sulpizi |
|
2024 |
| Oxide–and silicate–water interfaces and their roles in technology and the environment JL Bañuelos, E Borguet, GE Brown Jr, RT Cygan, JJ DeYoreo, PM Dove, ... Chemical Reviews 123 (10), 6413-6544 |
233 |
2023 |
| Molecular dynamics simulations of electrified interfaces including the metal polarisation S Ntim, M Sulpizi Physical Chemistry Chemical Physics 25 (34), 22619-22625 |
13 |
2023 |
| Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly E Rossi, A Ferrarini, M Sulpizi Physical Chemistry Chemical Physics 25 (8), 6102-6111 |
7 |
2023 |
| Charging of Dielectric Surfaces in Contact with Aqueous Electrolytes─the Influence of CO2 P Vogel, N Moller, MN Qaisrani, P Bista, SAL Weber, HJ Butt, B Liebchen, ... Journal of the American Chemical Society 144 (46), 21080-21087 |
33 |
2022 |
| Lower degree of dissociation of pyruvic acid at water surfaces than in bulk D Lesnicki, V Wank, JD Cyran, EHG Backus, M Sulpizi Physical Chemistry Chemical Physics 24 (22), 13510-13513 |
25 |
2022 |
| Ab Initio Molecular Dynamics Simulation of Vibrational Energy Relaxation at the Solid/Liquid Interface: Charge Defects at the Fluorite/Water Interface Allow Very … D Lesnicki, M Sulpizi High Performance Computing in Science and Engineering'20: Transactions of … |
1 |
2022 |
| The nanoscale structure of the Pt-water double layer under bias revealed R Khatib, A Kumar, S Sanvito, M Sulpizi, CS Cucinotta Electrochimica Acta 391, 138875 |
61 |
2021 |
| On the origin of controlled anisotropic growth of monodisperse gold nanobipyramids SK Meena, F Lerouge, P Baldeck, C Andraud, M Garavelli, S Parola, ... Nanoscale 13 (36), 15292-15300 |
22 |
2021 |
| Role of pH in the synthesis and growth of gold nanoparticles using L-asparagine: a combined experimental and simulation study R Báez-Cruz, LA Baptista, S Ntim, P Manidurai, S Espinoza, C Ramanan, ... Journal of Physics: Condensed Matter 33 (25), 254005 |
18 |
2021 |
| Effects of shear flow on the structure and dynamics of ionic liquids in a metallic nanoconfinement S Ntim, M Sulpizi Physical Chemistry Chemical Physics 23 (42), 24357-24364 |
13 |
2021 |
| Role of image charges in ionic liquid confined between metallic interfaces S Ntim, M Sulpizi Physical Chemistry Chemical Physics 22 (19), 10786-10791 |
35 |
2020 |
| Surface Charges at the CaF2/Water Interface Allow Very Fast Intermolecular Vibrational‐Energy Transfer D Lesnicki, Z Zhang, M Bonn, M Sulpizi, EHG Backus Angewandte Chemie International Edition 59 (31), 13116-13121 |
30 |
2020 |
| Frontiers in molecular simulation of solvated ions, molecules and interfaces J Blumberger, MP Gaigeot, M Sulpizi, R Vuilleumier Physical Chemistry Chemical Physics 22 (19), 10393-10396 |
6 |
2020 |
| Structure and dynamics of solid/liquid interfaces MP Gaigeot, M Sulpizi Surface and Interface Science: Volume 7: Liquid and Biological Interfaces 7 … |
2 |
2020 |
| Oberflächenladungen an der CaF2‐Wasser‐Grenzfläche erlauben eine sehr schnelle intermolekulare Übertragung von Schwingungsenergie D Lesnicki, Z Zhang, M Bonn, M Sulpizi, EHG Backus Angewandte Chemie 132 (31), 13217-13222 |
1 |
2020 |
| Structure, dynamics and thermodynamics of solid/liquid interfaces M Sulpizi AHRP Berichte |
|
2020 |
| The puzzling issue of silica toxicity: are silanols bridging the gaps between surface states and pathogenicity? C Pavan, M Delle Piane, M Gullo, F Filippi, B Fubini, P Hoet, CJ Horwell, ... Particle and fibre toxicology 16 (1), 32 |
123 |
2019 |
| Understanding the acidic properties of the amorphous hydroxylated silica surface M Gierada, F De Proft, M Sulpizi, F Tielens The Journal of Physical Chemistry C 123 (28), 17343-17352 |
68 |
2019 |
| Heterogeneous interactions between gas-phase pyruvic acid and hydroxylated silica surfaces: a combined experimental and theoretical study Y Fang, D Lesnicki, KJ Wall, MP Gaigeot, M Sulpizi, V Vaida, VH Grassian The Journal of Physical Chemistry A 123 (5), 983-991 |
27 |
2019 |
| Enhanced acid dissociation at the solid/liquid interface D Lesnicki, M Sulpizi High Performance Computing in Science and Engineering'18: Transactions of … |
1 |
2019 |
| Ionic liquid confined between metallic surfaces: What is the role of image charges? S Ntim, M Sulpizi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258 |
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2019 |
| Heterogeneous molecular interactions at the silica/water interface D Lesnicki, Y Fang, K Wall, S Parashar, MP Gaigeot, V Vaida, V Grassian, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258 |
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2019 |
| Water at fluorite/water interface: Structure and vibrational spectroscopy from ab initio simulations M Sulpizi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258 |
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2019 |
| Water at charged interfaces: Localized vs. delocalized charges M Sulpizi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258 |
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2019 |
| Acidity Descriptors of the Amorphous Silica Surface F Tielens, M Gierada, F De Proft, M Sulpizi J. Phys. Chem. C 123, 17343 |
|
2019 |
| Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential IL Geada, H Ramezani-Dakhel, T Jamil, M Sulpizi, H Heinz Nature communications 9 (1), 716 |
205 |
2018 |
| A set-up for simultaneous measurement of second harmonic generation and streaming potential and some test applications J Lützenkirchen, T Scharnweber, T Ho, A Striolo, M Sulpizi, ... Journal of colloid and interface science 529, 294-305 |
36 |
2018 |
| Increased acid dissociation at the quartz/water interface S Parashar, D Lesnicki, M Sulpizi The Journal of Physical Chemistry Letters 9 (9), 2186-2189 |
24 |
2018 |
| Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations K Usui, J Hunger, M Bonn, M Sulpizi The Journal of Chemical Physics 148 (19) |
23 |
2018 |
| A microscopic interpretation of pump–probe vibrational spectroscopy using ab initio molecular dynamics D Lesnicki, M Sulpizi The Journal of Physical Chemistry B 122 (25), 6604-6609 |
20 |
2018 |
| Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach M Sulpizi, J Lützenkirchen The Journal of Chemical Physics 148 (22) |
7 |
2018 |
| Multiscale modeling on biological systems M Sulpizi, R Faller, S Pantano Biochemical and Biophysical Research Communications 498 (2), 263 |
4 |
2018 |
| Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au (110) surface at the molecular scale IL Geada, I Petit, M Sulpizi, F Tielens Surface Science 677, 271-277 |
1 |
2018 |
| Sum frequency generation spectra from velocity–velocity correlation functions R Khatib, M Sulpizi The Journal of Physical Chemistry Letters 8 (6), 1310-1314 |
55 |
2017 |
| Nanophase segregation of self-assembled monolayers on gold nanoparticles SK Meena, C Goldmann, D Nassoko, M Seydou, T Marchandier, ... ACS nano 11 (7), 7371-7381 |
48 |
2017 |
| Trimesic acid on Cu in ethanol: Potential-dependent transition from 2-D adsorbate to 3-D metal-organic framework P Schäfer, A Lalitha, P Sebastian, SK Meena, J Feliu, M Sulpizi, ... Journal of Electroanalytical Chemistry 793, 226-234 |
12 |
2017 |
| Microscopic Insights into the Fluorite/Water Interfaces from Vibrational Sum Frequency Generation Spectroscopy R Khatib, M Sulpizi High Performance Computing in Science and Engineering´ 16: Transactions of … |
|
2017 |
| Understanding the Formation of a mixed Thiol self-assembled Monolayer: Nanophase Segregation on Gold Surfaces and Nanoparticles F Tielens, SK Meena, C Goldmann, D Nassoko, M Seydou, T Marchandier, ... ACS Nano, 7371 |
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2017 |
| JGU-KOMET331Sulpizi M Sulpizi AHRP Berichte |
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2017 |
| The role of halide ions in the anisotropic growth of gold nanoparticles: a microscopic, atomistic perspective SK Meena, S Celiksoy, P Schäfer, A Henkel, C Sönnichsen, M Sulpizi Physical Chemistry Chemical Physics 18 (19), 13246-13254 |
213 |
2016 |
| Water orientation and hydrogen-bond structure at the fluorite/water interface R Khatib, EHG Backus, M Bonn, MJ Perez-Haro, MP Gaigeot, M Sulpizi Scientific reports 6 (1), 24287 |
172 |
2016 |
| From gold nanoseeds to nanorods: The microscopic origin of the anisotropic growth SK Meena, M Sulpizi Angewandte Chemie 128 (39), 12139-12143 |
108 |
2016 |
| pKa at Quartz/Electrolyte Interfaces M Pfeiffer-Laplaud, MP Gaigeot, M Sulpizi The Journal of Physical Chemistry Letters 7 (16), 3229-3234 |
64 |
2016 |
| Molecular dynamics simulations of SFG librational modes spectra of water at the water–air interface R Khatib, T Hasegawa, M Sulpizi, EHG Backus, M Bonn, Y Nagata The Journal of Physical Chemistry C 120 (33), 18665-18673 |
49 |
2016 |
| Molecular mechanism of crystal growth inhibition at the calcium oxalate/water interfaces LS Parvaneh, D Donadio, M Sulpizi The Journal of Physical Chemistry C 120 (8), 4410-4417 |
18 |
2016 |
| Mineral–water interaction MP Gaigeot, M Sulpizi Molecular modeling of geochemical reactions: an introduction, 271-309 |
12 |
2016 |
| A new force field including charge directionality for TMAO in aqueous solution K Usui, Y Nagata, J Hunger, M Bonn, M Sulpizi The Journal of Chemical Physics 145 (6) |
9 |
2016 |
| Insight on growth mechanism of gold nanorods from molecular dynamics simulations SK Meena, S Celiksoy, P Schafer, A Henkel, C Sonnichsen, M Sulpizi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251 |
|
2016 |
| JGU-KOMET331-Prof. Sulpizi: Role of the specific interactions at the solid/liquid interface in controlling crystal growth M Sulpizi AHRP Berichte |
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2016 |
| Bimodal acidity at the amorphous silica/water interface M Pfeiffer-Laplaud, D Costa, F Tielens, MP Gaigeot, M Sulpizi The Journal of Physical Chemistry C 119 (49), 27354-27362 |
147 |
2015 |
| Lipid carbonyl groups terminate the hydrogen bond network of membrane-bound water T Ohto, EHG Backus, CS Hsieh, M Sulpizi, M Bonn, Y Nagata The Journal of Physical Chemistry Letters 6 (22), 4499-4503 |
94 |
2015 |
| Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution K Usui, J Hunger, M Sulpizi, T Ohto, M Bonn, Y Nagata The Journal of Physical Chemistry B 119 (33), 10597-10606 |
62 |
2015 |
| Structure and dynamics of the quasi-liquid-layer on ice Ih T Kling, M Sulpizi, D Donadio ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250 |
|
2015 |
| Redox potentials and acidity constants from density functional theory based molecular dynamics J Cheng, X Liu, J VandeVondele, M Sulpizi, M Sprik Accounts of Chemical Research 47 (12), 3522-3529 |
275 |
2014 |
| The amorphous silica–liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder Á Cimas, F Tielens, M Sulpizi, MP Gaigeot, D Costa Journal of Physics: Condensed Matter 26 (24), 244106 |
129 |
2014 |
| Intrinsic acidity of surface sites in calcium silicate hydrates and its implication to their electrokinetic properties SV Churakov, C Labbez, L Pegado, M Sulpizi The journal of physical chemistry C 118 (22), 11752-11762 |
82 |
2014 |
| Interaction of charged amino-acid side chains with ions: An optimization strategy for classical force fields J Kahlen, L Salimi, M Sulpizi, C Peter, D Donadio The Journal of Physical Chemistry B 118 (14), 3960-3972 |
59 |
2014 |
| Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations Guest Editors, MP Gaigeot, M Sulpizi Journal of Physics: Condensed Matter 26 (24), 240301 |
3 |
2014 |
| The fluorite/water interfaces: Structure and spectroscopy from first principles simulations R Khatib, M Sulpizi High Performance Computing in Science and Engineering ‘14: Transactions of … |
2 |
2014 |
| Insights on the microscopic mechanisms of anisotropic growth of gold nanorods from molecular dynamics simulations SK Meena, M Sulpizi Abstracts of Papers of the American Chemical Society 248 |
1 |
2014 |
| Understanding the crystal growth inhibition: Role of acetate at the calcium oxalate/water interfaces LS Parvaneh, D Donadio, M Sulpizi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248 |
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2014 |
| Structure, pKa, and vibrational signatures of oxide/water interfaces, including electrolytes, from first principles DFT-MD simulations MP Gaigeot, M Sulpizi, M Sprik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248 |
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2014 |
| Interfacial properties of clay minerals: Surface acidity and polarizable force field parametrization from ab-initio simulations B Rotenberg, S Tazi, M Salanne, V Marry, S Tesson, M Sulpizi, M Sprik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 247 |
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2014 |
| Microscopic characterization of the fluorite/water interface from theory and experiments R Khatib, MJ Perez-Haro, EHG Backus, MP Gaigeot, M Sulpizi |
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2014 |
| Vibrational sum frequency generation spectroscopy of the water liquid–vapor interface from density functional theory-based molecular dynamics simulations M Sulpizi, M Salanne, M Sprik, MP Gaigeot The journal of physical chemistry letters 4 (1), 83-87 |
196 |
2013 |
| Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations SK Meena, M Sulpizi Langmuir 29 (48), 14954-14961 |
179 |
2013 |
| The silica–water interface: how the silanols determine the surface acidity and modulate the water properties M Sulpizi, MP Gaigeot, M Sprik Journal of chemical theory and computation 8 (3), 1037-1047 |
586 |
2012 |
| Oxide/water interfaces: how the surface chemistry modifies interfacial water properties MP Gaigeot, M Sprik, M Sulpizi Journal of Physics: Condensed Matter 24 (12), 124106 |
237 |
2012 |
| Absolute acidity of clay edge sites from ab-initio simulations S Tazi, B Rotenberg, M Salanne, M Sprik, M Sulpizi Geochimica et Cosmochimica Acta 94, 1-11 |
113 |
2012 |
| Aqueous redox chemistry and the electronic band structure of liquid water C Adriaanse, J Cheng, V Chau, M Sulpizi, J VandeVondele, M Sprik The journal of physical chemistry letters 3 (23), 3411-3415 |
105 |
2012 |
| Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110) J Cheng, M Sulpizi, J VandeVondele, M Sprik ChemCatChem 4 (5), 636-640 |
80 |
2012 |
| Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations MP Gaigeot, M Sulpizi Journal of Physics: Condensed Matter 24 (12), 120301 |
4 |
2012 |
| Acidity of clay edges from ab-initio simulations S Tazi, M Salanne, B Rotenberg, P Turq, M Sprik, M Sulpizi Clays in natural and engineered barriers for radioactive waste confinement-5 … |
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2012 |
| The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode F Costanzo, M Sulpizi, RGD Valle, M Sprik The Journal of chemical physics 134 (24) |
169 |
2011 |
| Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation M Mangold, L Rolland, F Costanzo, M Sprik, M Sulpizi, J Blumberger Journal of chemical theory and computation 7 (6), 1951-1961 |
88 |
2011 |
| Acidity constants from DFT-based molecular dynamics simulations M Sulpizi, M Sprik Journal of Physics: Condensed Matter 22 (28), 284116 |
92 |
2010 |
| Acidity constants and solvation structures of amino acids via DFTMD M Mangold, L Rolland, F Costanzo, M Sprik, M Sulpizi, J Blumberger ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 240 |
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2010 |
| Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics J Cheng, M Sulpizi, M Sprik The Journal of chemical physics 131 (15) |
233 |
2009 |
| The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion C Adriaanse, M Sulpizi, J VandeVondele, M Sprik Journal of the American Chemical Society 131 (17), 6046-6047 |
60 |
2009 |
| Density functional molecular dynamics calculation of the dissociation constant of liquid water M Sulpizi, M Sprik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 238 |
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2009 |
| Density functional characterization of the acidity and redox activity of solid oxide-water interfaces J Cheng, M Sulpizi, M Sprik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 238 |
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2009 |
| Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation M Sulpizi, M Sprik Physical Chemistry Chemical Physics 10 (34), 5238-5249 |
175 |
2008 |
| First Principles Study of Alkali− Tyrosine Complexes: Alkali Solvation and Redox Properties F Costanzo, M Sulpizi, R Guido Della Valle, M Sprik Journal of Chemical Theory and Computation 4 (7), 1049-1056 |
15 |
2008 |
| COMP 62-Computation of acidity constants in solution from vertical energy gaps M Sulpizi, A Shah, M Sprik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235 |
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2008 |
| PHYS 168-Solvation and reactivity of the aqueous hydroxyl radical C Adriaanse, M Sulpizi, J VandeVondele, M Sprik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235 |
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2008 |
| Calculation of redox properties: Understanding short-and long-range effects in rubredoxin M Sulpizi, S Raugei, J VandeVondele, P Carloni, M Sprik The Journal of Physical Chemistry B 111 (15), 3969-3976 |
120 |
2007 |
| Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics J VandeVondele, R Ayala, M Sulpizi, M Sprik Journal of Electroanalytical Chemistry 607 (1-2), 113-120 |
46 |
2007 |
| Ab initio molecular dynamics study of ascorbic acid in aqueous solution F Costanzo, M Sulpizi, J Vandevondele, RGD Valle, M Sprik Molecular Physics 105 (1), 17-23 |
25 |
2007 |
| Electron transfer properties from atomistic simulations and density functional theory J VandeVondele, M Sulpizi, M Sprik Chimia 61 (4), 155-155 |
10 |
2007 |
| PHYS 97-Density functional based molecular dynamics simulation of the aqueous hydroxyl and thiyl radical M Sprik, C Adriaanse, M Sulpizi, J VandeVondele ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 234 |
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2007 |
| Abou Hamad, I., 61 Alavi, A., 140 Anderson, AB, 90 Andreaus, B., 121 R Ayala, PB Balbuena, LB Bhuiyan, MD Bronshtein, CR Cabrera, ... Journal of Electroanalytical Chemistry 607, 184 |
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2007 |
| From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile J VandeVondele, M Sulpizi, M Sprik Angewandte Chemie 118 (12), 1970-1972 |
46 |
2006 |
| Optical properties of molecules in solution via hybrid TDDFT/MM simulations M Sulpizi, UF Röhrig, J Hutter, U Rothlisberger International journal of quantum chemistry 101 (6), 671-682 |
63 |
2005 |
| Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states ME Moret, E Tapavicza, L Guidoni, UF Röhrig, M Sulpizi, I Tavernelli, ... Chimia 59 (7-8), 493-493 |
51 |
2005 |
| Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints M Sulpizi, U Rothlisberger, A Laio Journal of Theoretical and Computational Chemistry 4 (04), 985-999 |
4 |
2005 |
| A variational definition of electrostatic potential derived charges A Laio, FL Gervasio, J VandeVondele, M Sulpizi, U Rothlisberger The Journal of Physical Chemistry B 108 (23), 7963-7968 |
61 |
2004 |
| A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution M Sulpizi, P Carloni, J Hutter, U Rothlisberger Physical Chemistry Chemical Physics 5 (21), 4798-4805 |
83 |
2003 |
| Reaction mechanism of caspases: insights from QM/MM Car–Parrinello simulations M Sulpizi, A Laio, J VandeVondele, A Cattaneo, U Rothlisberger, ... Proteins: Structure, Function, and Bioinformatics 52 (2), 212-224 |
63 |
2003 |
| Molecular dynamics studies of caspase-3 M Sulpizi, U Rothlisberger, P Carloni Biophysical journal 84 (4), 2207-2215 |
51 |
2003 |
| Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity S Piana, M Sulpizi, U Rothlisberger Biochemistry 42 (29), 8720-8728 |
23 |
2003 |
| TDDFT Spectrosopic Characterization of Aminocoumarins in solution: towards rational probe design? M Sulpizi, P Carloni, U Rothlisberger BIOPHYSICAL JOURNAL 84 (2), 345A-345A |
1 |
2003 |
| Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions MC Colombo, M Zumstein, J VandeVondele, M Sulpizi, K Spiegel, ... Chimia 56 (1-2), 13-13 |
83 |
2002 |
| Applications of density functional theory‐based methods in medicinal chemistry M Sulpizi, G Folkers, U Rothlisberger, P Carloni, L Scapozza Quantitative Structure‐Activity Relationships 21 (2), 173-181 |
63 |
2002 |
| Reaction mechanism of caspases: Insights from qm/mm car-parrinello simulations M Sulpizi, U Rothlisberger, A Laio, A Cattaneo, P Carloni Biophysical Journal 82 (1), 359A-360A |
8 |
2002 |
| The rational of catalytic activity of herpes simplex virus thymidine kinase: A combined biochemical and quantum chemical study M Sulpizi, P Schelling, G Folkers, P Carloni, L Scapozza Journal of Biological Chemistry 276 (24), 21692-21697 |
46 |
2001 |
| Ab initio studies of targets for pharmaceutical intervention ML Sulpizi SISSA |
1 |
2001 |
| New inside on the Caspase-3 cleavage process by classical and AB initio simulations M Sulpizi European Journal of Biochemistry 268 (S1), 256-190 |
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2001 |
| ENZYME CATALYSIS AND REGULATION-The rational of catalytic activity of herpes simplex virus thymidine kinase. A combined biochemical and quantum chemical study. M Sulpizi, P Schelling, G Folkers, P Carloni, L Scapozza Journal of Biological Chemistry 276 (24), 21692-21697 |
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2001 |
| Cation-π versus OH-π interactions in proteins: a density functional study M Sulpizi, P Carloni The Journal of Physical Chemistry B 104 (43), 10087-10091 |
33 |
2000 |
| Molecular interactions in enzymes: a DFT approach sugar binding to HSV TK M Sulpizi SISSA |
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1999 |
| Supporting Information On the Origin of Controlled Anisotropic Growth of Monodisperse Gold Nanobipyramids SK Meena, F Lerouge, P Baldeck, C Andraud, M Garavelli, S Parola, ... |
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| MATERIALS SCIENCE AND CHEMISTRY M Sulpizi |
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| Supporting information Understanding the microscopic origin of gold nanoparticles anisotropic growth from molecular dynamics simulations. SK Meena, M Sulpizi |
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| Supporting Information: Sum Frequency Generation spectra from velocity-velocity correlation functions R Khatib, M Sulpizi |
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| Microscopic characterization of the interfaces CaF2/H2O: VSFG simulations R Khatib, MJ Perez-Haro, EHG Backus, M Sulpizi |
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